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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B2PLYP/cc-pVTZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 2 7 allene propyne -5
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -8 -3 1,2-Butadiene 1-Butyne -5
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 17 17 1,2-Butadiene 2-Butyne 0
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 83 82 1-Methylcyclopropene 1,2-Butadiene 1
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C3H6O sketch of Oxetane sketch of Propanal 119 110 Oxetane Propanal 9
C4H8 sketch of cyclobutane sketch of 1-Butene 35 33 cyclobutane 1-Butene 2
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -42 -29 2-Propenoic acid β–Propiolactone -13
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 1 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -33 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -7
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -62 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 3
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 46 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -5
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -39 -29 Butanal Furan, tetrahydro- -9
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 9 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 4
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 30 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 1
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 0 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -2